MMsINC Database Search


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MMsINC code: MMs02256376

Type: Neutral
Formula: C₁₁H₁₄Cl₂O₄S

SMILES:

Clc1ccc(OCC(OS(=O)(=O)CCCl)C)cc1

InChI:

InChI=1/C11H14Cl2O4S/c1-9(17-18(14,15)7-6-12)8-16-11-4-2-10(13)3-5-11/h2-5,9H,6-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0335 kcal/mol

Physical Properties
Molecular Weight: 313.201 g/mol	logS: -3.62777	SlogP: 2.6925	Reactive groups: 1

Topological Properties
Globularity: 0.0770452	Sterimol/B1: 1.969	Sterimol/B2: 2.54068	Sterimol/B3: 4.70855
Sterimol/B4: 5.81377	Sterimol/L: 17.5161

Surface and Volume Properties
Accessible surface: 520.229	Positive charged surface: 223.987	Negative charged surface: 296.242	Volume: 254.5
Hydrophobic surface: 359.347	Hydrophilic surface: 160.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.